Abstract:
BACKGROUND:In view of many current mosquito-borne diseases there is a need for the design of novel repellents. OBJECTIVE:The objective of this article is to review the results of the researches carried out by the authors in the computer-assisted design of novel mosquito repellents. METHODS:Two methods in the computational design of repellents have been discussed: a) Quantitative Structure Activity Relationship (QSAR) studies from a set of repellents structurally related to DEET using computed mathematical descriptors, and b) Pharmacophore based modeling for design and discovery of novel repellent compounds including virtual screening of compound databases and synthesis of novel analogues. RESULTS:Effective QSARs could be developed using mathematical structural descriptors. The pharmacophore based method is an effective tool for the discovery of new repellent molecules. CONCLUSION:Results reviewed in this article show that both QSAR and pharmacophore based methods can be used to design novel repellent molecules.
journal_name
Curr Med Chemjournal_title
Current medicinal chemistryauthors
Basak SC,Bhattacharjee AKdoi
10.2174/0929867325666181029165413subject
Has Abstractpub_date
2020-01-01 00:00:00pages
32-41issue
1eissn
0929-8673issn
1875-533Xpii
CMC-EPUB-94093journal_volume
27pub_type
杂志文章,评审abstract::Transient Receptor Potential Melastatin-related 7 (TRPM7) is a non-selective cation channel fused with a functional kinase domain. Physiologically, TRPM7 channel is involved in magnesium homeostasis, cell survival and gastrulation. The channel part is responsible for calcium, magnesium, and metal trace entries. Cation...
journal_title:Current medicinal chemistry
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doi:10.2174/0929867323666160907162002
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abstract:BACKGROUND:Metabolic disorders comprise a set of different disorders varying from epidemic diseases such as diabetes mellitus to inborn metabolic orphan diseases such as phenylketonuria. Despite considerable evidence showing the importance of the computational methods in discovery and development of new pharmaceuticals...
journal_title:Current medicinal chemistry
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abstract::Over the past few years, use of the genome-wide association study (GWAS) has made it possible to identify the primary genetic mechanisms of essential hypertension. GWAS results have helped identify many loci in or near genes that generally were not expected to be associated with blood pressure or essential hypertensio...
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journal_title:Current medicinal chemistry
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doi:10.2174/0929867325666180327105842
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abstract::Corticotropin releasing factor (CRF), originally isolated from the mammalian hypothalamus, is a 41 amino acid peptide that plays an important physiological role and is implicated in the pathophysiology of various diseases. In addition to CRF and its related peptides, a large number of small non-peptide CRF analogs hav...
journal_title:Current medicinal chemistry
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abstract::Since its discovery, peroxynitrite has been known as a potent oxidant in biological systems, and a rapidly growing body of literature has characterized its biochemistry and role in the pathophysiology of various conditions. Either directly or by inducing free radical pathways, peroxynitrite damages vital biomolecules ...
journal_title:Current medicinal chemistry
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abstract::The mitotic cell cycle is a tightly regulated process that ensures the correct division of one cell into two daughter cells. Progress along the different phases of the cell cycle is positively regulated by the sequential activation of a family of serine-threonine kinases called CDKs (Cyclin Dependent Kinases). Their a...
journal_title:Current medicinal chemistry
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更新日期:2005-01-01 00:00:00
abstract::Symmetry plays a crucial role in a variety of biological processes. For instance, many protein receptors, upon activation, dimerize to its active form and subsequently produce its biological action. Hence, there is a renewal of curiosity for the synthesis of dimeric molecules (or bivalent ligands) capable, not only to...
journal_title:Current medicinal chemistry
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更新日期:2006-01-01 00:00:00
abstract::It is now widely accepted that airway inflammation is the key factor underlying the pathogenesis of asthma. Inhaled corticosteroids remain the most important anti-inflammatory treatment for asthma. However, they are rather non-specific in their actions and their use raises concerns over side effects and compliance iss...
journal_title:Current medicinal chemistry
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journal_title:Current medicinal chemistry
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更新日期:2004-10-01 00:00:00
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journal_title:Current medicinal chemistry
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更新日期:2010-01-01 00:00:00
abstract::The present article reviews interesting cationic liposomes (cationic transfection lipids) with novel cationic cholesterol derivatives, a new strategy in gene transfection developed by our group and the presently accepted molecular mechanism of gene transfection. Use of confocal laser scanning microscopy and atomic for...
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更新日期:2003-07-01 00:00:00
abstract::DNA mutation is a very important step in carcinogenesis and elevated levels of oxidative DNA damage have been monitored in a variety of tumors. The discovery of the role of free radicals in cancer has led to a new medical approach. Minimizing oxidative damage may be a significant advance in the prevention or treatment...
journal_title:Current medicinal chemistry
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更新日期:2013-01-01 00:00:00
abstract::Drug repositioning is a strategy to identify new uses for approved or investigational drugs that are used off-label outside the scope of the original medical indication. In this review we report the most relevant studies about drug repositioning in hematology, reporting the signalling pathways and molecular targets of...
journal_title:Current medicinal chemistry
pub_type: 杂志文章
doi:10.2174/0929867327999200817102154
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journal_title:Current medicinal chemistry
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更新日期:2014-01-01 00:00:00
abstract::Ambient level of gamma -aminobutyric acid (GABA), the major inhibitory neurotransmitter of the brain is mediated by neuronal and glial GABA transporters (GATs), members of the sodium and chloride ion-dependent solute carrier family. The neuronal GABA transporter subtype (GAT-1) has already been proven to be the target...
journal_title:Current medicinal chemistry
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更新日期:2010-01-01 00:00:00
abstract:BACKGROUND:Glioma is a heterogeneous, highly complicated central nervous system (CNS) tumor with uncertain mechanism of initiation and progression, resulting in an unfavorable outcome. An extended network of cytokines is recognized as a major regulator of glioma pathogenesis, either promoting or inhibiting glioma progr...
journal_title:Current medicinal chemistry
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更新日期:2018-01-01 00:00:00
abstract::Atrial fibrillation (AF) is the most common arrhythmia in clinical practice. It can occur at any age, however, it becomes extremely common in the elderly, with a prevalence approaching more than 20% in patients older than 85 years. AF is associated with a wide range of cardiac and extra-cardiac complications and there...
journal_title:Current medicinal chemistry
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doi:10.2174/092986711796642373
更新日期:2011-01-01 00:00:00
abstract::The kidney has numerous complex interactions with the heart, including shared risk factors (e.g., hypertension, dyslipidemia, etc.) and mutual amplification of morbidity and mortality. Both cardiovascular diseases and chronic kidney disease (CKD) may cause various alterations in cardiovascular system, metabolic homeos...
journal_title:Current medicinal chemistry
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更新日期:2016-01-01 00:00:00
abstract::Honey has successfully been used in the treatment of a broad spectrum of injuries including burns and non-healing wounds. It acts as an antibacterial and anti-biofilm agent with anti/pro-inflammatory properties. However, besides these traditional properties, recent evidence suggests that honey is also an immunomodulat...
journal_title:Current medicinal chemistry
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abstract::Nitric Oxide (NO) is a signaling radical, highly diffusible pleiotropic regulator of a large set of different molecular and biological pathways, including, neurotransmission, vasodilatation and macrophagemediated responses against infections. It is produced from the amino acid L-Arginine and oxygen by the enzymatic ac...
journal_title:Current medicinal chemistry
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abstract::Rutin (quercetin-3-O-rutinoside) is a multifunctional natural flavonoid glycoside with profound effects on the various cellular functions under pathological conditions. Due to the ability of rutin and/or its metabolites to cross the blood brain barrier, it has also been shown to modify the cognitive and various behavi...
journal_title:Current medicinal chemistry
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abstract::Evidence came out showing that oxidative stress has a pivotal role in development and maintenance of inflammation and aberrant immune responses. Biomarkers of oxidative stress may define the proportion of oxidative damage underlying pathological conditions, and also foresee and monitor the possible efficacy of therape...
journal_title:Current medicinal chemistry
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更新日期:2016-01-01 00:00:00
abstract::Amyotrophic lateral sclerosis (ALS) is an age-related neurodegenerative disorder that is believed to have complex genetic and environmental influences in the pathogenesis, but etiologies are unidentified for most patients. Until the major causes are better defined, drug development is directed at downstream pathophysi...
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abstract::Excitatory neurotransmission mediated by NMDA (N-methyl-D-aspartic acid) receptors plays a key role in both healthy and diseased processes in the brain. Therefore, bioactive compounds that can interact selectively with these receptors have been the aim of extensive research in the search of effective therapeutic agent...
journal_title:Current medicinal chemistry
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更新日期:2011-01-01 00:00:00
abstract::The synthesis and biological evaluation of carbohydrate mimetics has begun to more clearly define the diverse roles of carbohydrates in nature. Often the strategy invoves the design and synthesis of glycosyltransferase and glycosidase inhibitors both as tools to elucidate the mechanism of action of these enzymes and a...
journal_title:Current medicinal chemistry
pub_type: 杂志文章,评审
doi:
更新日期:1999-02-01 00:00:00
abstract::Cellular signaling is regulated by several biochemical reactions, whose dynamics depends on changes in the fluxes of specific ligands through the containment barriers that are the biological membranes. The regulation of this complex dynamic equilibrium is mainly due to the activity of border proteins, that must be abl...
journal_title:Current medicinal chemistry
pub_type: 杂志文章,评审
doi:10.2174/092986710790980087
更新日期:2010-01-01 00:00:00
abstract::ATP binding cassette (ABC) transporters are involved in drug absorption, distribution and elimination. They also mediate multidrug resistance in cancer cells. Isoflavones, such as genistein (GNT), belong to a class of naturally-occurring compounds found at high concentrations in commonly consumed soya based-foods and ...
journal_title:Current medicinal chemistry
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更新日期:2016-01-01 00:00:00
abstract:BACKGROUND:Nitric oxide (NO) plays important regulatory roles in a plethora of biological functions and thus holds tremendous potential to be exploited for clinical uses. However, the chemistries in the molecular design of nano-nitric oxide delivery systems is currently lacking. OBJECTIVE:The overarching aim of this r...
journal_title:Current medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2018-01-01 00:00:00
abstract:BACKGROUND:Visible light is absorbed by photoacceptors in pigmented and non-pigmented mammalian cells, activating signaling cascades and downstream mechanisms that lead to the modulation of cellular processes. Most studies have investigated the molecular mechanisms and therapeutic applications of UV and the red to near...
journal_title:Current medicinal chemistry
pub_type: 杂志文章,评审
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更新日期:2018-01-01 00:00:00